GENERAL INFO

Title: 000003235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 O 3 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1654.69601426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9774 1.6424 0.0908 6.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2649 -145.2525 -127.5562 4.2568 -1.3653 1.4326

JOB |

Energies

Energy Value Units
SCF Done: -1654.69600797 Eh
Zero-point correction 0.247016 Eh
Thermal correction to Energy 0.267150 Eh
Thermal correction to Enthalpy 0.268094 Eh
Thermal correction to Gibbs Free Energy 0.194392 Eh
Sum of electronic and zero-point Energies -1654.448992 Eh
Sum of electronic and thermal Energies -1654.428858 Eh
Sum of electronic and thermal Enthalpies -1654.427914 Eh
Sum of electronic and thermal Free Energies -1654.501616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0353 1.1193 0.8666 6.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5332 -139.1973 -132.9456 -1.3404 -3.5860 -7.8638

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